4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

• ChemBase编号: 272331
• 分子式: C13H21Cl2N3O
• 平均质量: 306.23134
• 单一同位素质量: 305.10616767
• SMILES: C(=N)(c1ccc(CN2CCC(CC2)O)cc1)N.Cl.Cl
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c14-13(15)11-3-1-10(2-4-11)9-16-7-5-12(17)6-8-16;;/h1-4,12,17H,5-9H2,(H3,14,15);2*1H
• InChIKey: XQCQWLPICCWSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride
• IUPAC传统名: 4-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide dihydrochloride
• 别名: 4-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide dihydrochloride

登记号

• MDL号: MFCD18380651
• PubChem SID: 164328241
• PubChem CID: 50988390

理论计算性质

• Acid pKa: 15.179342
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.14384
• LogD (pH = 7.4): -3.384873
• Log P: 0.15317065
• 摩尔折射率: 79.9975 cm^3
• 极化性: 26.482489 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.415

产品相关信息

• 纯度: 95%